REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1eb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVITKIVGHI DDLSHQIKKV DWLEVEWEDL NKRILRKETE NGTDIAIKLE DATA SEQUENCE NSGTLRYGDV LYESDDTLIA IRTKLEKVYV IKPQTMQEMG KMAFEIGNRH DATA SEQUENCE TMCIIEDDEI LVRYDKTLEK LIDEVGVSYE QSERRFKEPF KYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.177 0.000 1.302 2 V N 6.003 125.891 119.914 -0.044 0.000 2.383 2 V HA 0.479 4.599 4.120 0.000 0.000 0.275 2 V C -0.133 175.955 176.094 -0.009 0.000 1.036 2 V CA -0.528 61.760 62.300 -0.020 0.000 0.889 2 V CB 1.298 33.113 31.823 -0.013 0.000 0.985 2 V HN 0.561 nan 8.190 nan 0.000 0.459 3 I N 5.358 125.930 120.570 0.004 0.000 2.339 3 I HA 0.310 4.480 4.170 0.000 0.000 0.290 3 I C 1.156 177.288 176.117 0.024 0.000 0.994 3 I CA -0.078 61.235 61.300 0.021 0.000 1.191 3 I CB 1.392 39.411 38.000 0.032 0.000 1.343 3 I HN 0.759 nan 8.210 nan 0.000 0.458 4 T N 2.191 116.760 114.554 0.027 0.000 2.985 4 T HA 0.318 4.668 4.350 0.000 0.000 0.254 4 T C 0.580 175.298 174.700 0.030 0.000 1.021 4 T CA 0.023 62.138 62.100 0.025 0.000 0.957 4 T CB 0.484 69.364 68.868 0.020 0.000 1.047 4 T HN 0.500 nan 8.240 nan 0.000 0.511 5 K N 0.756 121.178 120.400 0.037 0.000 2.542 5 K HA 0.508 4.828 4.320 0.000 0.000 0.259 5 K C -1.291 175.339 176.600 0.049 0.000 0.932 5 K CA -0.984 55.326 56.287 0.040 0.000 0.820 5 K CB 2.060 34.581 32.500 0.035 0.000 1.345 5 K HN -0.036 nan 8.250 nan 0.000 0.432 6 I N 2.714 123.317 120.570 0.054 0.000 2.575 6 I HA -0.005 4.165 4.170 0.000 0.000 0.285 6 I C 1.391 177.541 176.117 0.056 0.000 1.085 6 I CA 0.097 61.436 61.300 0.064 0.000 1.403 6 I CB 1.100 39.148 38.000 0.079 0.000 1.409 6 I HN 0.576 nan 8.210 nan 0.000 0.557 7 V N 2.311 122.257 119.914 0.053 0.000 3.578 7 V HA 0.703 4.823 4.120 0.000 0.000 0.290 7 V C 0.520 176.633 176.094 0.032 0.000 1.376 7 V CA 0.538 62.860 62.300 0.036 0.000 1.083 7 V CB -0.010 31.828 31.823 0.025 0.000 0.911 7 V HN 0.920 nan 8.190 nan 0.000 0.433 8 G N -0.620 108.212 108.800 0.054 0.000 2.340 8 G HA2 0.522 4.482 3.960 0.000 0.000 0.299 8 G HA3 0.522 4.482 3.960 0.000 0.000 0.299 8 G C -1.924 173.059 174.900 0.139 0.000 1.291 8 G CA -0.359 44.783 45.100 0.069 0.000 0.841 8 G HN 0.717 nan 8.290 nan 0.000 0.500 9 H N -1.092 117.993 119.070 0.025 0.000 3.087 9 H HA 0.555 5.111 4.556 0.000 0.000 0.348 9 H C -0.816 174.544 175.328 0.053 0.000 1.092 9 H CA -0.702 55.376 56.048 0.050 0.000 1.285 9 H CB 1.358 31.155 29.762 0.060 0.000 1.875 9 H HN 0.471 nan 8.280 nan 0.000 0.512 10 I N 5.221 125.572 120.570 -0.365 0.000 2.347 10 I HA 0.030 4.200 4.170 0.000 0.000 0.294 10 I C 0.251 176.325 176.117 -0.071 0.000 1.090 10 I CA 0.108 61.319 61.300 -0.148 0.000 1.314 10 I CB 0.742 38.699 38.000 -0.072 0.000 1.423 10 I HN 0.724 nan 8.210 nan 0.000 0.503 11 D N 3.769 124.222 120.400 0.089 0.000 2.240 11 D HA -0.025 4.615 4.640 0.000 0.000 0.206 11 D C 0.432 176.783 176.300 0.085 0.000 0.963 11 D CA 1.239 55.328 54.000 0.148 0.000 0.863 11 D CB 0.507 41.379 40.800 0.120 0.000 0.973 11 D HN 0.490 nan 8.370 nan 0.000 0.501 12 D N 0.584 121.020 120.400 0.061 0.000 2.479 12 D HA 0.019 4.659 4.640 0.000 0.000 0.246 12 D C 0.802 177.182 176.300 0.133 0.000 1.336 12 D CA -0.461 53.586 54.000 0.077 0.000 0.967 12 D CB 1.747 42.539 40.800 -0.013 0.000 1.275 12 D HN -0.201 nan 8.370 nan 0.000 0.577 13 L N 4.117 125.430 121.223 0.151 0.000 2.079 13 L HA -0.171 4.169 4.340 0.000 0.000 0.210 13 L C 2.221 179.180 176.870 0.149 0.000 1.081 13 L CA 2.521 57.460 54.840 0.166 0.000 0.752 13 L CB -0.681 41.508 42.059 0.217 0.000 0.896 13 L HN 0.491 nan 8.230 nan 0.000 0.433 14 S N -2.191 113.608 115.700 0.164 0.000 2.419 14 S HA -0.215 4.255 4.470 0.000 0.000 0.233 14 S C 1.723 176.360 174.600 0.061 0.000 1.016 14 S CA 1.224 59.492 58.200 0.113 0.000 0.974 14 S CB -0.888 62.374 63.200 0.105 0.000 0.786 14 S HN 0.642 nan 8.310 nan 0.000 0.492 15 H N 1.198 120.284 119.070 0.027 0.000 2.539 15 H HA 0.345 4.901 4.556 -0.000 0.000 0.267 15 H C 0.330 175.661 175.328 0.005 0.000 0.982 15 H CA 0.262 56.320 56.048 0.016 0.000 1.146 15 H CB -0.055 29.717 29.762 0.017 0.000 1.382 15 H HN 0.362 nan 8.280 nan 0.000 0.577 16 Q N 1.074 120.931 119.800 0.096 0.000 2.297 16 Q HA 0.063 4.403 4.340 0.000 0.000 0.267 16 Q C 1.380 177.381 176.000 0.002 0.000 1.006 16 Q CA 0.154 55.976 55.803 0.032 0.000 0.896 16 Q CB 0.967 29.708 28.738 0.005 0.000 1.186 16 Q HN 0.647 nan 8.270 nan 0.000 0.392 17 I N -1.520 119.043 120.570 -0.012 0.000 3.941 17 I HA 0.184 4.354 4.170 0.000 0.000 0.321 17 I C 0.118 176.214 176.117 -0.035 0.000 1.284 17 I CA -0.018 61.269 61.300 -0.022 0.000 1.226 17 I CB 0.419 38.408 38.000 -0.019 0.000 1.045 17 I HN 0.113 nan 8.210 nan 0.000 0.420 18 K N 1.926 122.295 120.400 -0.052 0.000 2.098 18 K HA 0.470 4.790 4.320 0.000 0.000 0.258 18 K C -0.591 175.960 176.600 -0.081 0.000 0.973 18 K CA -0.878 55.368 56.287 -0.068 0.000 0.898 18 K CB 1.439 33.885 32.500 -0.091 0.000 1.057 18 K HN -0.097 nan 8.250 nan 0.000 0.447 19 K N 0.948 121.303 120.400 -0.076 0.000 2.350 19 K HA 0.140 4.460 4.320 0.000 0.000 0.279 19 K C -0.625 175.883 176.600 -0.154 0.000 1.027 19 K CA -0.195 56.042 56.287 -0.083 0.000 0.969 19 K CB 0.783 33.251 32.500 -0.053 0.000 0.954 19 K HN 0.197 nan 8.250 nan 0.000 0.474 20 V N 2.808 122.589 119.914 -0.222 0.000 2.394 20 V HA 0.112 4.232 4.120 0.000 0.000 0.282 20 V C -0.574 175.258 176.094 -0.437 0.000 1.031 20 V CA -0.652 61.370 62.300 -0.464 0.000 0.881 20 V CB 1.461 32.781 31.823 -0.839 0.000 0.982 20 V HN 0.678 nan 8.190 nan 0.000 0.451 21 D N 4.696 124.883 120.400 -0.355 0.000 2.485 21 D HA 0.262 4.902 4.640 0.000 0.000 0.221 21 D C -0.482 175.716 176.300 -0.169 0.000 1.112 21 D CA -0.376 53.522 54.000 -0.170 0.000 0.911 21 D CB 0.365 41.126 40.800 -0.064 0.000 1.019 21 D HN 0.410 nan 8.370 nan 0.000 0.516 22 W N 3.198 124.490 121.300 -0.014 0.000 2.216 22 W HA 0.244 4.905 4.660 0.001 0.000 0.326 22 W C 0.276 176.781 176.519 -0.023 0.000 1.319 22 W CA -0.931 56.395 57.345 -0.033 0.000 1.213 22 W CB 0.590 30.022 29.460 -0.046 0.000 1.171 22 W HN 0.254 nan 8.180 nan 0.000 0.557 23 L N 4.367 125.741 121.223 0.251 0.000 2.297 23 L HA 0.286 4.627 4.340 0.000 0.000 0.277 23 L C -0.112 176.838 176.870 0.134 0.000 1.040 23 L CA -0.380 54.547 54.840 0.145 0.000 0.867 23 L CB -0.043 42.073 42.059 0.096 0.000 1.244 23 L HN 0.315 nan 8.230 nan 0.000 0.433 24 E N 4.022 124.286 120.200 0.107 0.000 2.257 24 E HA 0.376 4.727 4.350 0.000 0.000 0.278 24 E C -0.439 176.196 176.600 0.058 0.000 1.049 24 E CA -0.165 56.268 56.400 0.054 0.000 0.876 24 E CB 1.561 31.281 29.700 0.033 0.000 1.035 24 E HN 0.541 nan 8.360 nan 0.000 0.419 25 V N 0.127 120.078 119.914 0.061 0.000 3.158 25 V HA 0.479 4.599 4.120 0.000 0.000 0.315 25 V C -0.068 176.095 176.094 0.114 0.000 1.148 25 V CA -1.055 61.296 62.300 0.085 0.000 1.042 25 V CB 2.064 33.944 31.823 0.095 0.000 1.101 25 V HN 0.401 nan 8.190 nan 0.000 0.448 26 E N 0.346 120.623 120.200 0.129 0.000 2.318 26 E HA 0.118 4.468 4.350 0.000 0.000 0.265 26 E C 0.275 177.033 176.600 0.263 0.000 1.069 26 E CA -0.348 56.154 56.400 0.169 0.000 0.893 26 E CB 0.964 30.740 29.700 0.127 0.000 1.076 26 E HN 0.958 nan 8.360 nan 0.000 0.414 27 W N 2.520 123.859 121.300 0.064 0.000 2.321 27 W HA -0.204 4.456 4.660 -0.000 0.000 0.306 27 W C 1.275 177.836 176.519 0.070 0.000 1.217 27 W CA 1.676 59.059 57.345 0.063 0.000 1.257 27 W CB -0.166 29.226 29.460 -0.112 0.000 1.145 27 W HN 0.605 nan 8.180 nan 0.000 0.509 28 E N -0.024 120.255 120.200 0.131 0.000 2.265 28 E HA -0.176 4.174 4.350 0.000 0.000 0.196 28 E C 1.638 178.281 176.600 0.073 0.000 0.996 28 E CA 1.591 57.994 56.400 0.004 0.000 0.832 28 E CB -0.463 29.234 29.700 -0.005 0.000 0.756 28 E HN 0.207 nan 8.360 nan 0.000 0.491 29 D N -0.071 120.401 120.400 0.121 0.000 2.312 29 D HA -0.048 4.592 4.640 0.000 0.000 0.211 29 D C 0.419 176.799 176.300 0.134 0.000 0.964 29 D CA 0.338 54.404 54.000 0.111 0.000 0.877 29 D CB 0.052 40.918 40.800 0.110 0.000 0.924 29 D HN 0.213 nan 8.370 nan 0.000 0.515 30 L N 0.773 122.108 121.223 0.187 0.000 2.461 30 L HA -0.019 4.321 4.340 0.000 0.000 0.272 30 L C 1.326 178.286 176.870 0.149 0.000 1.197 30 L CA 0.008 54.970 54.840 0.203 0.000 0.836 30 L CB 0.183 42.422 42.059 0.299 0.000 1.105 30 L HN -0.007 nan 8.230 nan 0.000 0.477 31 N N -0.173 118.608 118.700 0.135 0.000 2.961 31 N HA -0.205 4.535 4.740 0.000 0.000 0.223 31 N C 0.021 175.577 175.510 0.076 0.000 0.866 31 N CA 1.483 54.593 53.050 0.101 0.000 1.030 31 N CB -0.523 38.021 38.487 0.095 0.000 1.037 31 N HN 0.578 nan 8.380 nan 0.000 0.608 32 K N 0.037 120.483 120.400 0.077 0.000 2.187 32 K HA 0.195 4.515 4.320 0.000 0.000 0.247 32 K C 1.002 177.633 176.600 0.051 0.000 1.019 32 K CA 0.235 56.555 56.287 0.055 0.000 0.893 32 K CB 0.362 32.893 32.500 0.052 0.000 1.025 32 K HN 0.233 nan 8.250 nan 0.000 0.500 33 R N 0.557 121.080 120.500 0.037 0.000 2.394 33 R HA 0.227 4.567 4.340 0.000 0.000 0.220 33 R C 0.383 176.701 176.300 0.030 0.000 0.887 33 R CA 0.052 56.172 56.100 0.034 0.000 1.034 33 R CB 0.111 30.426 30.300 0.026 0.000 1.179 33 R HN 0.528 nan 8.270 nan 0.000 0.561 34 I N -1.588 118.999 120.570 0.027 0.000 2.608 34 I HA 0.704 4.874 4.170 0.000 0.000 0.295 34 I C -1.228 174.905 176.117 0.027 0.000 1.049 34 I CA -1.370 59.944 61.300 0.023 0.000 1.063 34 I CB 2.481 40.490 38.000 0.015 0.000 1.248 34 I HN -0.121 nan 8.210 nan 0.000 0.424 35 L N 4.297 125.536 121.223 0.026 0.000 2.731 35 L HA 0.560 4.900 4.340 0.000 0.000 0.256 35 L C -1.719 175.165 176.870 0.024 0.000 0.947 35 L CA -0.380 54.477 54.840 0.028 0.000 0.914 35 L CB 2.046 44.129 42.059 0.040 0.000 1.470 35 L HN 0.903 nan 8.230 nan 0.000 0.421 36 R N 4.026 124.539 120.500 0.021 0.000 2.514 36 R HA 0.707 5.048 4.340 0.000 0.000 0.296 36 R C -1.684 174.628 176.300 0.019 0.000 1.012 36 R CA -0.631 55.479 56.100 0.017 0.000 0.897 36 R CB 1.616 31.922 30.300 0.010 0.000 1.184 36 R HN 0.708 nan 8.270 nan 0.000 0.440 37 K N 2.094 122.506 120.400 0.020 0.000 2.597 37 K HA 0.216 4.536 4.320 0.000 0.000 0.282 37 K C -1.469 175.144 176.600 0.021 0.000 0.975 37 K CA -0.705 55.596 56.287 0.024 0.000 0.867 37 K CB 2.066 34.586 32.500 0.034 0.000 1.465 37 K HN 0.528 nan 8.250 nan 0.000 0.417 38 E N 1.249 121.462 120.200 0.022 0.000 2.266 38 E HA 0.154 4.504 4.350 0.000 0.000 0.277 38 E C -0.434 176.186 176.600 0.032 0.000 1.018 38 E CA -0.452 55.960 56.400 0.020 0.000 0.840 38 E CB 1.384 31.094 29.700 0.016 0.000 1.082 38 E HN 0.640 nan 8.360 nan 0.000 0.395 39 T N -0.188 114.385 114.554 0.032 0.000 2.788 39 T HA 0.070 4.420 4.350 0.000 0.000 0.287 39 T C 1.069 175.802 174.700 0.055 0.000 1.007 39 T CA -0.438 61.693 62.100 0.051 0.000 1.005 39 T CB 0.757 69.649 68.868 0.040 0.000 1.012 39 T HN 0.476 nan 8.240 nan 0.000 0.530 40 E N 0.816 121.065 120.200 0.082 0.000 2.097 40 E HA -0.187 4.163 4.350 0.000 0.000 0.196 40 E C 1.556 178.187 176.600 0.052 0.000 1.000 40 E CA 1.327 57.774 56.400 0.078 0.000 0.804 40 E CB -0.199 29.571 29.700 0.117 0.000 0.740 40 E HN 0.539 nan 8.360 nan 0.000 0.454 41 N N -0.467 118.259 118.700 0.043 0.000 2.449 41 N HA 0.021 4.761 4.740 0.000 0.000 0.191 41 N C 0.735 176.256 175.510 0.018 0.000 1.161 41 N CA 0.931 53.997 53.050 0.027 0.000 0.863 41 N CB 1.042 39.541 38.487 0.020 0.000 0.980 41 N HN 0.314 nan 8.380 nan 0.000 0.458 42 G N -0.150 108.661 108.800 0.019 0.000 2.132 42 G HA2 -0.253 3.707 3.960 0.000 0.000 0.234 42 G HA3 -0.253 3.707 3.960 0.000 0.000 0.234 42 G C -0.009 174.891 174.900 0.001 0.000 0.989 42 G CA 0.145 45.251 45.100 0.011 0.000 0.676 42 G HN 0.295 nan 8.290 nan 0.000 0.522 43 T N 1.222 115.775 114.554 -0.002 0.000 2.761 43 T HA 0.421 4.771 4.350 0.000 0.000 0.296 43 T C 0.061 174.750 174.700 -0.020 0.000 0.934 43 T CA 0.215 62.302 62.100 -0.021 0.000 1.091 43 T CB 1.418 70.267 68.868 -0.033 0.000 0.896 43 T HN 0.346 nan 8.240 nan 0.000 0.515 44 D N 3.598 123.981 120.400 -0.027 0.000 2.371 44 D HA 0.105 4.745 4.640 0.000 0.000 0.256 44 D C -0.444 175.839 176.300 -0.029 0.000 1.193 44 D CA -0.255 53.733 54.000 -0.021 0.000 0.881 44 D CB 0.239 41.026 40.800 -0.021 0.000 1.143 44 D HN 0.176 nan 8.370 nan 0.000 0.473 45 I N 3.014 123.576 120.570 -0.013 0.000 2.406 45 I HA 0.442 4.612 4.170 0.000 0.000 0.290 45 I C -0.201 175.915 176.117 -0.001 0.000 0.999 45 I CA -1.085 60.208 61.300 -0.012 0.000 1.124 45 I CB 0.968 38.970 38.000 0.004 0.000 1.289 45 I HN 0.468 nan 8.210 nan 0.000 0.441 46 A N 8.163 130.980 122.820 -0.005 0.000 2.293 46 A HA 0.721 5.041 4.320 0.000 0.000 0.312 46 A C -0.394 177.195 177.584 0.008 0.000 1.309 46 A CA -0.442 51.596 52.037 0.002 0.000 0.839 46 A CB 0.333 19.330 19.000 -0.004 0.000 1.155 46 A HN 0.621 nan 8.150 nan 0.000 0.501 47 I N 2.329 122.909 120.570 0.017 0.000 2.315 47 I HA 0.299 4.469 4.170 0.000 0.000 0.291 47 I C 0.040 176.170 176.117 0.022 0.000 1.006 47 I CA -0.083 61.231 61.300 0.024 0.000 1.265 47 I CB 1.395 39.416 38.000 0.035 0.000 1.387 47 I HN 0.556 nan 8.210 nan 0.000 0.475 48 K N 7.862 128.274 120.400 0.020 0.000 2.895 48 K HA 0.403 4.723 4.320 0.000 0.000 0.191 48 K C -1.011 175.602 176.600 0.020 0.000 1.117 48 K CA -0.510 55.787 56.287 0.018 0.000 0.988 48 K CB 1.311 33.818 32.500 0.012 0.000 1.181 48 K HN 0.526 nan 8.250 nan 0.000 0.598 49 L N 2.282 123.520 121.223 0.025 0.000 2.455 49 L HA 0.085 4.425 4.340 0.000 0.000 0.272 49 L C 0.950 177.833 176.870 0.022 0.000 1.174 49 L CA 0.389 55.245 54.840 0.027 0.000 0.869 49 L CB 0.189 42.269 42.059 0.034 0.000 1.130 49 L HN 0.443 nan 8.230 nan 0.000 0.474 50 E N 2.652 122.865 120.200 0.021 0.000 4.034 50 E HA 0.258 4.608 4.350 0.000 0.000 0.297 50 E C 0.214 176.824 176.600 0.017 0.000 1.372 50 E CA -0.795 55.615 56.400 0.017 0.000 1.555 50 E CB 0.308 30.018 29.700 0.015 0.000 1.488 50 E HN 0.638 nan 8.360 nan 0.000 0.782 51 N N 0.059 118.767 118.700 0.015 0.000 1.161 51 N HA -0.264 4.476 4.740 0.000 0.000 0.111 51 N C 0.523 176.042 175.510 0.014 0.000 0.779 51 N CA 1.575 54.633 53.050 0.014 0.000 0.845 51 N CB -1.228 37.269 38.487 0.016 0.000 1.034 51 N HN 0.550 nan 8.380 nan 0.000 0.629 52 S N -1.104 114.605 115.700 0.016 0.000 2.663 52 S HA 0.404 4.874 4.470 0.000 0.000 0.243 52 S C 0.792 175.405 174.600 0.022 0.000 1.009 52 S CA 0.186 58.395 58.200 0.016 0.000 0.988 52 S CB 0.117 63.324 63.200 0.013 0.000 0.896 52 S HN 0.872 nan 8.310 nan 0.000 0.502 53 G N 1.963 110.779 108.800 0.026 0.000 2.559 53 G HA2 0.418 4.378 3.960 0.000 0.000 0.235 53 G HA3 0.418 4.378 3.960 0.000 0.000 0.235 53 G C -0.129 174.796 174.900 0.041 0.000 1.266 53 G CA 0.417 45.538 45.100 0.035 0.000 0.847 53 G HN 0.698 nan 8.290 nan 0.000 0.583 54 T N -0.465 114.120 114.554 0.052 0.000 2.991 54 T HA 0.470 4.820 4.350 0.000 0.000 0.303 54 T C -0.081 174.670 174.700 0.085 0.000 1.015 54 T CA -0.897 61.241 62.100 0.062 0.000 1.007 54 T CB 1.031 69.935 68.868 0.060 0.000 1.034 54 T HN 0.455 nan 8.240 nan 0.000 0.446 55 L N 3.177 124.455 121.223 0.092 0.000 2.601 55 L HA 0.229 4.569 4.340 0.000 0.000 0.277 55 L C 0.989 177.950 176.870 0.152 0.000 1.219 55 L CA 0.283 55.192 54.840 0.115 0.000 0.915 55 L CB -0.049 42.075 42.059 0.108 0.000 1.160 55 L HN 0.538 nan 8.230 nan 0.000 0.494 56 R N 2.215 122.825 120.500 0.183 0.000 2.803 56 R HA 0.314 4.654 4.340 0.000 0.000 0.276 56 R C -0.933 175.549 176.300 0.305 0.000 0.978 56 R CA -1.099 55.150 56.100 0.248 0.000 0.939 56 R CB 1.828 32.277 30.300 0.248 0.000 1.179 56 R HN 0.324 nan 8.270 nan 0.000 0.472 57 Y N 0.749 121.176 120.300 0.212 0.000 2.717 57 Y HA 0.103 4.654 4.550 0.000 0.000 0.330 57 Y C 1.267 177.280 175.900 0.189 0.000 1.217 57 Y CA 2.098 60.307 58.100 0.182 0.000 1.506 57 Y CB 0.514 39.060 38.460 0.144 0.000 1.268 57 Y HN 0.940 nan 8.280 nan 0.000 0.561 58 G N 3.537 112.359 108.800 0.037 0.000 2.217 58 G HA2 -0.279 3.682 3.960 0.000 0.000 0.246 58 G HA3 -0.279 3.682 3.960 0.000 0.000 0.246 58 G C -0.128 174.641 174.900 -0.219 0.000 0.990 58 G CA -0.000 45.053 45.100 -0.077 0.000 0.627 58 G HN 0.641 nan 8.290 nan 0.000 0.522 59 D N 0.723 121.159 120.400 0.060 0.000 2.458 59 D HA 0.396 5.036 4.640 0.000 0.000 0.243 59 D C 0.699 177.026 176.300 0.044 0.000 1.146 59 D CA 0.234 54.322 54.000 0.146 0.000 0.877 59 D CB 1.513 42.427 40.800 0.190 0.000 1.176 59 D HN 0.196 nan 8.370 nan 0.000 0.461 60 V N 4.511 124.445 119.914 0.034 0.000 2.432 60 V HA 0.117 4.237 4.120 0.000 0.000 0.275 60 V C 1.407 177.520 176.094 0.032 0.000 1.043 60 V CA -0.326 61.969 62.300 -0.007 0.000 0.925 60 V CB 1.384 33.187 31.823 -0.034 0.000 0.985 60 V HN 0.466 nan 8.190 nan 0.000 0.466 61 L N 4.341 125.587 121.223 0.040 0.000 2.357 61 L HA 0.328 4.668 4.340 0.000 0.000 0.211 61 L C 0.197 177.157 176.870 0.150 0.000 1.075 61 L CA 0.633 55.522 54.840 0.081 0.000 0.830 61 L CB 0.151 42.256 42.059 0.077 0.000 0.996 61 L HN 0.677 nan 8.230 nan 0.000 0.467 62 Y N -0.021 120.259 120.300 -0.033 0.000 2.558 62 Y HA 0.429 4.979 4.550 -0.001 0.000 0.333 62 Y C -1.457 174.414 175.900 -0.048 0.000 1.125 62 Y CA -1.005 57.076 58.100 -0.033 0.000 1.039 62 Y CB 1.663 40.105 38.460 -0.030 0.000 1.331 62 Y HN -0.092 nan 8.280 nan 0.000 0.456 63 E N 3.660 123.331 120.200 -0.882 0.000 2.263 63 E HA 0.557 4.907 4.350 0.000 0.000 0.268 63 E C -1.490 174.582 176.600 -0.880 0.000 0.884 63 E CA -0.609 55.373 56.400 -0.697 0.000 0.766 63 E CB 1.646 31.146 29.700 -0.333 0.000 1.196 63 E HN 0.725 nan 8.360 nan 0.000 0.416 64 S N 2.686 118.024 115.700 -0.605 0.000 2.776 64 S HA 0.326 4.796 4.470 0.000 0.000 0.306 64 S C 0.595 175.090 174.600 -0.176 0.000 1.114 64 S CA -0.542 57.460 58.200 -0.329 0.000 0.973 64 S CB 1.104 64.236 63.200 -0.113 0.000 1.250 64 S HN 0.538 nan 8.310 nan 0.000 0.549 65 D N 1.232 121.576 120.400 -0.094 0.000 2.144 65 D HA -0.077 4.563 4.640 0.000 0.000 0.199 65 D C 0.888 177.150 176.300 -0.064 0.000 0.984 65 D CA 1.741 55.701 54.000 -0.068 0.000 0.834 65 D CB -0.173 40.603 40.800 -0.038 0.000 0.955 65 D HN 0.826 nan 8.370 nan 0.000 0.465 66 D N -1.085 119.281 120.400 -0.056 0.000 2.503 66 D HA 0.026 4.666 4.640 0.000 0.000 0.218 66 D C -0.078 176.186 176.300 -0.060 0.000 1.183 66 D CA 0.012 53.982 54.000 -0.049 0.000 0.827 66 D CB 0.521 41.303 40.800 -0.030 0.000 1.034 66 D HN -0.125 nan 8.370 nan 0.000 0.510 67 T N 0.439 114.946 114.554 -0.079 0.000 2.900 67 T HA 0.579 4.929 4.350 0.000 0.000 0.303 67 T C -0.865 173.753 174.700 -0.138 0.000 1.142 67 T CA -0.590 61.459 62.100 -0.085 0.000 1.007 67 T CB 2.440 71.292 68.868 -0.027 0.000 1.156 67 T HN -0.004 nan 8.240 nan 0.000 0.490 68 L N 2.135 123.265 121.223 -0.154 0.000 2.408 68 L HA 0.623 4.963 4.340 0.000 0.000 0.268 68 L C -1.100 175.664 176.870 -0.176 0.000 0.986 68 L CA -0.930 53.798 54.840 -0.186 0.000 0.820 68 L CB 2.007 43.930 42.059 -0.228 0.000 1.303 68 L HN 0.544 nan 8.230 nan 0.000 0.411 69 I N 2.770 123.289 120.570 -0.084 0.000 2.339 69 I HA 0.648 4.818 4.170 0.000 0.000 0.290 69 I C -0.052 175.996 176.117 -0.115 0.000 0.994 69 I CA -0.171 61.087 61.300 -0.070 0.000 1.191 69 I CB 1.760 39.802 38.000 0.070 0.000 1.343 69 I HN 0.640 nan 8.210 nan 0.000 0.458 70 A N 7.113 129.810 122.820 -0.205 0.000 2.515 70 A HA 0.775 5.095 4.320 0.000 0.000 0.296 70 A C -0.853 176.787 177.584 0.093 0.000 1.094 70 A CA -0.594 51.361 52.037 -0.138 0.000 0.718 70 A CB 1.344 20.132 19.000 -0.353 0.000 1.307 70 A HN 0.607 nan 8.150 nan 0.000 0.408 71 I N 1.394 122.040 120.570 0.126 0.000 2.396 71 I HA 0.513 4.683 4.170 0.000 0.000 0.292 71 I C 0.515 176.629 176.117 -0.005 0.000 0.999 71 I CA -0.178 61.196 61.300 0.122 0.000 1.310 71 I CB 1.083 39.124 38.000 0.069 0.000 1.404 71 I HN 0.854 nan 8.210 nan 0.000 0.496 72 R N 2.855 123.269 120.500 -0.143 0.000 2.707 72 R HA 0.586 4.926 4.340 0.000 0.000 0.272 72 R C -1.067 175.074 176.300 -0.264 0.000 1.011 72 R CA -0.849 54.833 56.100 -0.698 0.000 0.893 72 R CB 1.396 31.031 30.300 -1.107 0.000 1.233 72 R HN 0.569 nan 8.270 nan 0.000 0.464 73 T N -0.837 113.668 114.554 -0.082 0.000 2.874 73 T HA 0.257 4.607 4.350 0.000 0.000 0.281 73 T C 0.149 174.879 174.700 0.049 0.000 0.994 73 T CA -0.946 61.221 62.100 0.111 0.000 1.015 73 T CB 0.942 69.977 68.868 0.278 0.000 1.028 73 T HN 0.710 nan 8.240 nan 0.000 0.523 74 K N 0.617 121.059 120.400 0.070 0.000 2.219 74 K HA 0.370 4.690 4.320 0.000 0.000 0.258 74 K C -0.449 176.165 176.600 0.024 0.000 1.008 74 K CA -0.962 55.342 56.287 0.028 0.000 0.928 74 K CB 0.323 32.851 32.500 0.046 0.000 0.983 74 K HN 0.441 nan 8.250 nan 0.000 0.484 75 L N 2.727 123.937 121.223 -0.021 0.000 2.313 75 L HA 0.139 4.479 4.340 0.000 0.000 0.282 75 L C -0.550 176.311 176.870 -0.016 0.000 1.092 75 L CA 0.700 55.514 54.840 -0.042 0.000 0.831 75 L CB 0.087 42.107 42.059 -0.065 0.000 1.159 75 L HN 0.926 nan 8.230 nan 0.000 0.442 76 E N 3.495 123.688 120.200 -0.011 0.000 2.433 76 E HA 0.371 4.721 4.350 0.000 0.000 0.273 76 E C -1.303 175.289 176.600 -0.013 0.000 0.950 76 E CA -1.213 55.200 56.400 0.021 0.000 0.796 76 E CB 1.279 31.047 29.700 0.114 0.000 1.330 76 E HN 0.385 nan 8.360 nan 0.000 0.455 77 K N 1.281 121.671 120.400 -0.017 0.000 2.379 77 K HA 0.254 4.574 4.320 0.000 0.000 0.284 77 K C -0.382 176.223 176.600 0.007 0.000 1.044 77 K CA -0.247 55.999 56.287 -0.069 0.000 0.974 77 K CB 0.635 33.038 32.500 -0.162 0.000 0.962 77 K HN 0.476 nan 8.250 nan 0.000 0.474 78 V N 1.363 121.260 119.914 -0.028 0.000 3.181 78 V HA 0.515 4.635 4.120 0.000 0.000 0.307 78 V C -1.865 174.237 176.094 0.012 0.000 1.310 78 V CA -1.098 61.209 62.300 0.012 0.000 1.067 78 V CB 1.271 33.062 31.823 -0.053 0.000 1.081 78 V HN 0.594 nan 8.190 nan 0.000 0.453 79 Y N 0.093 120.484 120.300 0.152 0.000 2.341 79 Y HA 0.758 5.308 4.550 0.000 0.000 0.338 79 Y C 0.038 175.988 175.900 0.083 0.000 0.965 79 Y CA -1.189 57.006 58.100 0.158 0.000 1.108 79 Y CB 2.143 40.670 38.460 0.112 0.000 1.180 79 Y HN 0.517 nan 8.280 nan 0.000 0.458 80 V N 6.503 126.582 119.914 0.275 0.000 2.259 80 V HA 0.308 4.428 4.120 0.000 0.000 0.267 80 V C 0.045 176.230 176.094 0.151 0.000 1.051 80 V CA -0.641 61.737 62.300 0.131 0.000 0.830 80 V CB -0.102 31.754 31.823 0.056 0.000 1.080 80 V HN 0.568 nan 8.190 nan 0.000 0.467 81 I N 4.844 125.490 120.570 0.126 0.000 2.395 81 I HA 0.328 4.498 4.170 0.000 0.000 0.289 81 I C 0.180 176.341 176.117 0.073 0.000 1.023 81 I CA -0.221 61.146 61.300 0.112 0.000 1.350 81 I CB 0.913 38.943 38.000 0.049 0.000 1.409 81 I HN 0.483 nan 8.210 nan 0.000 0.507 82 K N 7.499 127.943 120.400 0.074 0.000 2.592 82 K HA 0.333 4.653 4.320 0.000 0.000 0.212 82 K C -2.531 174.091 176.600 0.037 0.000 1.013 82 K CA -1.438 54.875 56.287 0.044 0.000 1.034 82 K CB 0.734 33.255 32.500 0.034 0.000 1.292 82 K HN 0.303 nan 8.250 nan 0.000 0.521 83 P HA -0.006 nan 4.420 nan 0.000 0.271 83 P C -0.353 176.958 177.300 0.019 0.000 1.216 83 P CA -0.042 63.073 63.100 0.026 0.000 0.776 83 P CB 1.193 32.908 31.700 0.025 0.000 0.881 84 Q N 0.470 120.280 119.800 0.016 0.000 2.402 84 Q HA 0.059 4.400 4.340 0.000 0.000 0.206 84 Q C 0.955 176.960 176.000 0.009 0.000 0.919 84 Q CA 0.756 56.566 55.803 0.011 0.000 0.923 84 Q CB 0.194 28.937 28.738 0.009 0.000 1.048 84 Q HN 0.643 nan 8.270 nan 0.000 0.515 85 T N -3.981 110.579 114.554 0.010 0.000 2.888 85 T HA 0.332 4.682 4.350 0.000 0.000 0.288 85 T C 0.863 175.569 174.700 0.010 0.000 1.063 85 T CA -0.840 61.265 62.100 0.008 0.000 1.010 85 T CB 1.227 70.098 68.868 0.005 0.000 1.214 85 T HN -0.228 nan 8.240 nan 0.000 0.533 86 M N 0.206 119.811 119.600 0.008 0.000 2.175 86 M HA -0.041 4.439 4.480 0.000 0.000 0.264 86 M C 2.322 178.628 176.300 0.010 0.000 1.063 86 M CA 1.585 56.891 55.300 0.010 0.000 1.119 86 M CB -1.295 31.310 32.600 0.007 0.000 1.377 86 M HN 0.910 nan 8.290 nan 0.000 0.415 87 Q N 0.390 120.193 119.800 0.004 0.000 2.119 87 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 87 Q C 1.733 177.736 176.000 0.005 0.000 0.972 87 Q CA 1.425 57.228 55.803 -0.000 0.000 0.847 87 Q CB 0.145 28.879 28.738 -0.006 0.000 0.903 87 Q HN 0.520 nan 8.270 nan 0.000 0.433 88 E N -0.089 120.117 120.200 0.009 0.000 2.072 88 E HA -0.213 4.137 4.350 0.000 0.000 0.191 88 E C 1.909 178.523 176.600 0.023 0.000 0.985 88 E CA 1.304 57.712 56.400 0.014 0.000 0.801 88 E CB -0.065 29.644 29.700 0.015 0.000 0.750 88 E HN 0.326 nan 8.360 nan 0.000 0.452 89 M N 0.446 120.061 119.600 0.025 0.000 2.086 89 M HA -0.066 4.414 4.480 0.000 0.000 0.261 89 M C 2.022 178.351 176.300 0.047 0.000 1.067 89 M CA 2.106 57.427 55.300 0.034 0.000 1.116 89 M CB -0.705 31.913 32.600 0.031 0.000 1.348 89 M HN 0.066 nan 8.290 nan 0.000 0.407 90 G N -0.246 108.579 108.800 0.042 0.000 2.421 90 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 90 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 90 G C 1.682 176.633 174.900 0.086 0.000 1.171 90 G CA 0.943 46.078 45.100 0.058 0.000 0.775 90 G HN 0.522 nan 8.290 nan 0.000 0.543 91 K N -0.896 119.535 120.400 0.052 0.000 2.057 91 K HA 0.042 4.362 4.320 0.000 0.000 0.206 91 K C 2.423 179.092 176.600 0.114 0.000 1.050 91 K CA 1.250 57.576 56.287 0.065 0.000 0.935 91 K CB -0.187 32.323 32.500 0.016 0.000 0.715 91 K HN 0.256 nan 8.250 nan 0.000 0.439 92 M N 0.877 120.519 119.600 0.070 0.000 2.099 92 M HA -0.053 4.427 4.480 0.000 0.000 0.262 92 M C 2.003 178.340 176.300 0.062 0.000 1.067 92 M CA 1.549 56.878 55.300 0.048 0.000 1.124 92 M CB -0.298 32.314 32.600 0.020 0.000 1.353 92 M HN 0.122 nan 8.290 nan 0.000 0.410 93 A N -0.644 122.225 122.820 0.081 0.000 1.902 93 A HA -0.187 4.133 4.320 0.000 0.000 0.217 93 A C 2.157 179.794 177.584 0.087 0.000 1.181 93 A CA 1.786 53.871 52.037 0.080 0.000 0.623 93 A CB -1.384 17.670 19.000 0.089 0.000 0.818 93 A HN 0.634 nan 8.150 nan 0.000 0.443 94 F N 0.993 120.944 119.950 0.002 0.000 2.095 94 F HA -0.182 4.345 4.527 0.000 0.000 0.298 94 F C 2.251 178.038 175.800 -0.021 0.000 1.104 94 F CA 2.187 60.184 58.000 -0.005 0.000 1.232 94 F CB -0.047 38.948 39.000 -0.008 0.000 0.987 94 F HN 0.212 nan 8.300 nan 0.000 0.475 95 E N 0.635 120.870 120.200 0.059 0.000 2.110 95 E HA -0.180 4.170 4.350 0.000 0.000 0.193 95 E C 2.421 178.932 176.600 -0.147 0.000 0.988 95 E CA 1.544 57.912 56.400 -0.054 0.000 0.804 95 E CB -0.536 29.184 29.700 0.033 0.000 0.745 95 E HN 0.532 nan 8.360 nan 0.000 0.458 96 I N 0.573 121.086 120.570 -0.095 0.000 2.252 96 I HA -0.149 4.021 4.170 0.000 0.000 0.245 96 I C 2.470 178.515 176.117 -0.119 0.000 1.102 96 I CA 1.222 62.473 61.300 -0.082 0.000 1.385 96 I CB -0.472 37.514 38.000 -0.022 0.000 1.064 96 I HN 0.098 nan 8.210 nan 0.000 0.414 97 G N 0.623 109.334 108.800 -0.149 0.000 2.418 97 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 97 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 97 G C 1.389 176.096 174.900 -0.321 0.000 1.158 97 G CA 1.110 46.115 45.100 -0.159 0.000 0.771 97 G HN 0.361 nan 8.290 nan 0.000 0.545 98 N N 0.155 118.555 118.700 -0.501 0.000 2.289 98 N HA -0.051 4.689 4.740 0.000 0.000 0.184 98 N C 2.048 177.220 175.510 -0.565 0.000 1.016 98 N CA 0.641 53.350 53.050 -0.570 0.000 0.872 98 N CB -0.145 37.990 38.487 -0.587 0.000 0.973 98 N HN 0.206 nan 8.380 nan 0.000 0.433 99 R N -0.823 119.441 120.500 -0.394 0.000 2.317 99 R HA 0.061 4.401 4.340 0.000 0.000 0.208 99 R C -0.244 175.932 176.300 -0.206 0.000 0.914 99 R CA 0.065 55.993 56.100 -0.285 0.000 1.060 99 R CB -0.069 30.143 30.300 -0.147 0.000 1.015 99 R HN 0.399 nan 8.270 nan 0.000 0.498 100 H N -0.687 118.349 119.070 -0.057 0.000 2.791 100 H HA -0.127 4.429 4.556 0.000 0.000 0.302 100 H C -0.614 174.685 175.328 -0.047 0.000 1.198 100 H CA 1.042 57.075 56.048 -0.024 0.000 1.145 100 H CB -2.239 27.518 29.762 -0.008 0.000 1.385 100 H HN 0.057 nan 8.280 nan 0.000 0.409 101 T N 1.688 116.244 114.554 0.005 0.000 2.743 101 T HA 0.382 4.732 4.350 0.000 0.000 0.293 101 T C 1.412 176.026 174.700 -0.142 0.000 0.945 101 T CA -0.600 61.468 62.100 -0.053 0.000 1.030 101 T CB 0.946 69.792 68.868 -0.036 0.000 0.912 101 T HN 0.147 nan 8.240 nan 0.000 0.483 102 M N 3.176 122.559 119.600 -0.361 0.000 2.252 102 M HA 0.314 4.794 4.480 0.000 0.000 0.333 102 M C 0.514 176.715 176.300 -0.164 0.000 1.111 102 M CA -0.005 54.798 55.300 -0.828 0.000 1.140 102 M CB -0.023 31.828 32.600 -1.248 0.000 1.538 102 M HN 0.891 nan 8.290 nan 0.000 0.448 103 C N 1.638 120.972 119.300 0.057 0.000 3.295 103 C HA 0.784 5.244 4.460 0.000 0.000 0.341 103 C C -1.157 174.128 174.990 0.492 0.000 1.418 103 C CA -1.205 58.015 59.018 0.335 0.000 1.240 103 C CB 0.922 28.785 27.740 0.205 0.000 1.562 103 C HN 0.897 nan 8.230 nan 0.000 0.457 104 I N 1.905 122.689 120.570 0.356 0.000 2.499 104 I HA 0.429 4.599 4.170 0.000 0.000 0.288 104 I C -0.894 175.318 176.117 0.158 0.000 1.048 104 I CA -0.543 60.933 61.300 0.293 0.000 1.062 104 I CB 1.773 39.906 38.000 0.222 0.000 1.238 104 I HN 0.518 nan 8.210 nan 0.000 0.426 105 I N 6.369 127.022 120.570 0.138 0.000 2.307 105 I HA 0.216 4.386 4.170 0.000 0.000 0.287 105 I C 0.061 176.211 176.117 0.055 0.000 1.054 105 I CA -0.350 61.001 61.300 0.086 0.000 1.218 105 I CB 0.671 38.722 38.000 0.085 0.000 1.398 105 I HN 0.619 nan 8.210 nan 0.000 0.475 106 E N 5.453 125.668 120.200 0.025 0.000 2.145 106 E HA 0.369 4.719 4.350 0.000 0.000 0.262 106 E C -0.351 176.249 176.600 -0.000 0.000 0.883 106 E CA -0.602 55.801 56.400 0.005 0.000 0.748 106 E CB 2.152 31.837 29.700 -0.025 0.000 1.140 106 E HN 0.484 nan 8.360 nan 0.000 0.417 107 D N 2.890 123.294 120.400 0.006 0.000 4.454 107 D HA -0.227 4.413 4.640 0.000 0.000 0.140 107 D C 0.184 176.490 176.300 0.010 0.000 0.720 107 D CA 2.251 56.254 54.000 0.005 0.000 1.158 107 D CB -0.847 39.951 40.800 -0.004 0.000 0.598 107 D HN 0.802 nan 8.370 nan 0.000 0.553 108 D N 1.421 121.825 120.400 0.006 0.000 2.462 108 D HA 0.154 4.794 4.640 0.000 0.000 0.221 108 D C -0.087 176.221 176.300 0.013 0.000 1.173 108 D CA 0.119 54.125 54.000 0.011 0.000 0.831 108 D CB -0.016 40.789 40.800 0.009 0.000 1.001 108 D HN 0.410 nan 8.370 nan 0.000 0.499 109 E N 0.281 120.487 120.200 0.009 0.000 2.244 109 E HA 0.569 4.919 4.350 0.000 0.000 0.266 109 E C -0.399 176.214 176.600 0.020 0.000 0.914 109 E CA -0.913 55.494 56.400 0.010 0.000 0.794 109 E CB 2.749 32.443 29.700 -0.009 0.000 1.210 109 E HN 0.067 nan 8.360 nan 0.000 0.414 110 I N 2.895 123.485 120.570 0.032 0.000 2.382 110 I HA 0.202 4.372 4.170 0.000 0.000 0.285 110 I C -1.056 175.092 176.117 0.052 0.000 1.007 110 I CA -0.796 60.534 61.300 0.051 0.000 1.142 110 I CB 1.078 39.110 38.000 0.054 0.000 1.289 110 I HN 0.191 nan 8.210 nan 0.000 0.453 111 L N 9.419 130.670 121.223 0.046 0.000 2.296 111 L HA 0.692 5.032 4.340 0.000 0.000 0.286 111 L C -0.388 176.588 176.870 0.178 0.000 1.023 111 L CA -0.330 54.516 54.840 0.011 0.000 0.812 111 L CB 1.502 43.437 42.059 -0.208 0.000 1.223 111 L HN 0.416 nan 8.230 nan 0.000 0.421 112 V N 2.129 122.175 119.914 0.221 0.000 3.078 112 V HA 0.662 4.782 4.120 0.000 0.000 0.311 112 V C -0.094 176.207 176.094 0.345 0.000 1.138 112 V CA -1.203 61.277 62.300 0.301 0.000 1.007 112 V CB 1.786 33.729 31.823 0.200 0.000 1.045 112 V HN 0.711 nan 8.190 nan 0.000 0.432 113 R N 0.934 121.619 120.500 0.309 0.000 2.643 113 R HA 0.259 4.599 4.340 0.000 0.000 0.270 113 R C -0.671 175.699 176.300 0.115 0.000 1.061 113 R CA -0.319 55.926 56.100 0.242 0.000 1.107 113 R CB 0.490 30.881 30.300 0.152 0.000 0.999 113 R HN 0.869 nan 8.270 nan 0.000 0.460 114 Y N 2.212 122.439 120.300 -0.121 0.000 2.632 114 Y HA -0.092 4.458 4.550 0.000 0.000 0.329 114 Y C -0.331 175.477 175.900 -0.153 0.000 1.174 114 Y CA 0.747 58.608 58.100 -0.398 0.000 1.469 114 Y CB 0.393 38.602 38.460 -0.418 0.000 1.242 114 Y HN 0.457 nan 8.280 nan 0.000 0.540 115 D N 5.994 126.068 120.400 -0.543 0.000 2.452 115 D HA 0.073 4.713 4.640 0.000 0.000 0.226 115 D C 0.193 176.377 176.300 -0.194 0.000 1.366 115 D CA -0.528 53.334 54.000 -0.230 0.000 0.986 115 D CB 1.150 41.928 40.800 -0.036 0.000 1.420 115 D HN 0.715 nan 8.370 nan 0.000 0.583 116 K N 1.189 121.418 120.400 -0.285 0.000 2.211 116 K HA -0.151 4.170 4.320 0.000 0.000 0.204 116 K C 1.598 178.169 176.600 -0.048 0.000 1.047 116 K CA 1.930 58.154 56.287 -0.106 0.000 0.935 116 K CB 0.107 32.606 32.500 -0.002 0.000 0.728 116 K HN 0.522 nan 8.250 nan 0.000 0.452 117 T N -1.086 113.441 114.554 -0.045 0.000 3.025 117 T HA -0.101 4.249 4.350 0.000 0.000 0.270 117 T C 1.636 176.290 174.700 -0.078 0.000 1.126 117 T CA 0.863 62.937 62.100 -0.044 0.000 1.105 117 T CB -0.165 68.685 68.868 -0.030 0.000 0.884 117 T HN 0.198 nan 8.240 nan 0.000 0.522 118 L N -0.155 121.004 121.223 -0.106 0.000 2.446 118 L HA 0.191 4.531 4.340 0.000 0.000 0.219 118 L C 2.823 179.494 176.870 -0.331 0.000 1.116 118 L CA 0.572 55.298 54.840 -0.189 0.000 0.844 118 L CB -0.341 41.609 42.059 -0.181 0.000 0.970 118 L HN 0.290 nan 8.230 nan 0.000 0.457 119 E N 1.028 121.031 120.200 -0.329 0.000 2.058 119 E HA -0.287 4.063 4.350 0.000 0.000 0.194 119 E C 2.030 178.494 176.600 -0.227 0.000 0.997 119 E CA 1.838 58.018 56.400 -0.368 0.000 0.801 119 E CB 0.021 29.643 29.700 -0.130 0.000 0.746 119 E HN 0.470 nan 8.360 nan 0.000 0.450 120 K N 0.959 121.281 120.400 -0.129 0.000 2.103 120 K HA -0.185 4.135 4.320 0.000 0.000 0.207 120 K C 1.962 178.502 176.600 -0.100 0.000 1.048 120 K CA 1.156 57.393 56.287 -0.082 0.000 0.930 120 K CB -0.555 31.914 32.500 -0.051 0.000 0.716 120 K HN 0.065 nan 8.250 nan 0.000 0.444 121 L N 0.948 122.092 121.223 -0.132 0.000 2.056 121 L HA 0.099 4.439 4.340 0.000 0.000 0.207 121 L C 2.130 178.912 176.870 -0.148 0.000 1.078 121 L CA 1.454 56.222 54.840 -0.120 0.000 0.749 121 L CB -0.236 41.751 42.059 -0.120 0.000 0.901 121 L HN 0.282 nan 8.230 nan 0.000 0.433 122 I N -0.510 119.904 120.570 -0.260 0.000 2.315 122 I HA -0.244 3.926 4.170 0.000 0.000 0.248 122 I C 1.959 177.981 176.117 -0.157 0.000 1.117 122 I CA 1.163 62.287 61.300 -0.294 0.000 1.404 122 I CB -0.584 37.018 38.000 -0.664 0.000 1.071 122 I HN 0.275 nan 8.210 nan 0.000 0.419 123 D N 0.642 120.969 120.400 -0.121 0.000 2.117 123 D HA -0.204 4.436 4.640 0.000 0.000 0.198 123 D C 2.006 178.295 176.300 -0.018 0.000 0.982 123 D CA 1.117 55.110 54.000 -0.012 0.000 0.828 123 D CB -0.148 40.662 40.800 0.016 0.000 0.967 123 D HN 0.409 nan 8.370 nan 0.000 0.464 124 E N 0.550 120.728 120.200 -0.038 0.000 2.085 124 E HA -0.155 4.195 4.350 0.000 0.000 0.194 124 E C 2.024 178.614 176.600 -0.017 0.000 0.994 124 E CA 0.910 57.295 56.400 -0.024 0.000 0.801 124 E CB 0.214 29.896 29.700 -0.029 0.000 0.743 124 E HN 0.008 nan 8.360 nan 0.000 0.453 125 V N -0.219 119.679 119.914 -0.025 0.000 2.667 125 V HA -0.024 4.096 4.120 0.000 0.000 0.252 125 V C 1.500 177.592 176.094 -0.004 0.000 1.065 125 V CA 1.105 63.398 62.300 -0.012 0.000 1.083 125 V CB -0.375 31.439 31.823 -0.015 0.000 0.692 125 V HN 0.594 nan 8.190 nan 0.000 0.468 126 G N 0.483 109.282 108.800 -0.002 0.000 2.212 126 G HA2 -0.188 3.772 3.960 0.000 0.000 0.255 126 G HA3 -0.188 3.772 3.960 0.000 0.000 0.255 126 G C -0.110 174.807 174.900 0.029 0.000 1.062 126 G CA 0.149 45.258 45.100 0.016 0.000 0.815 126 G HN 0.440 nan 8.290 nan 0.000 0.497 127 V N 0.334 120.270 119.914 0.036 0.000 2.612 127 V HA 0.659 4.779 4.120 0.000 0.000 0.301 127 V C 0.984 177.153 176.094 0.125 0.000 1.046 127 V CA -0.383 61.950 62.300 0.054 0.000 0.946 127 V CB 1.878 33.719 31.823 0.030 0.000 1.003 127 V HN 0.415 nan 8.190 nan 0.000 0.459 128 S N 3.612 119.373 115.700 0.101 0.000 2.549 128 S HA 0.542 5.012 4.470 0.000 0.000 0.279 128 S C -0.672 174.034 174.600 0.177 0.000 1.321 128 S CA -0.171 58.090 58.200 0.101 0.000 1.054 128 S CB 0.098 63.316 63.200 0.031 0.000 0.899 128 S HN 0.753 nan 8.310 nan 0.000 0.497 129 Y N -0.348 119.936 120.300 -0.028 0.000 2.638 129 Y HA 0.749 5.299 4.550 -0.000 0.000 0.335 129 Y C -1.087 174.830 175.900 0.027 0.000 1.155 129 Y CA -1.404 56.686 58.100 -0.016 0.000 1.046 129 Y CB 0.965 39.373 38.460 -0.086 0.000 1.303 129 Y HN 0.699 nan 8.280 nan 0.000 0.460 130 E N 1.035 121.287 120.200 0.087 0.000 2.390 130 E HA 0.288 4.638 4.350 0.000 0.000 0.277 130 E C -1.704 175.084 176.600 0.314 0.000 0.939 130 E CA -1.281 55.149 56.400 0.049 0.000 0.769 130 E CB 2.428 32.127 29.700 -0.002 0.000 1.251 130 E HN 0.675 nan 8.360 nan 0.000 0.450 131 Q N 1.924 121.901 119.800 0.296 0.000 2.259 131 Q HA 0.437 4.777 4.340 0.000 0.000 0.249 131 Q C -1.131 174.917 176.000 0.080 0.000 0.914 131 Q CA 0.049 56.011 55.803 0.266 0.000 0.904 131 Q CB 1.709 30.587 28.738 0.234 0.000 1.213 131 Q HN 0.663 nan 8.270 nan 0.000 0.428 132 S N 2.399 118.110 115.700 0.018 0.000 2.755 132 S HA 0.472 4.942 4.470 0.000 0.000 0.286 132 S C -1.871 172.684 174.600 -0.075 0.000 1.207 132 S CA -0.565 57.614 58.200 -0.034 0.000 0.892 132 S CB 1.043 64.228 63.200 -0.025 0.000 1.240 132 S HN 0.598 nan 8.310 nan 0.000 0.525 133 E N 0.955 121.103 120.200 -0.087 0.000 2.199 133 E HA 0.692 5.042 4.350 0.000 0.000 0.265 133 E C -0.769 175.751 176.600 -0.134 0.000 0.882 133 E CA -0.622 55.716 56.400 -0.103 0.000 0.759 133 E CB 1.403 31.051 29.700 -0.087 0.000 1.148 133 E HN 0.333 nan 8.360 nan 0.000 0.412 134 R N 1.717 122.104 120.500 -0.190 0.000 2.799 134 R HA 0.536 4.876 4.340 0.000 0.000 0.270 134 R C -0.662 175.451 176.300 -0.311 0.000 1.010 134 R CA -0.953 54.983 56.100 -0.272 0.000 0.916 134 R CB 1.794 31.862 30.300 -0.386 0.000 1.228 134 R HN 0.455 nan 8.270 nan 0.000 0.469 135 R N 0.789 121.110 120.500 -0.299 0.000 2.393 135 R HA 0.411 4.751 4.340 0.000 0.000 0.310 135 R C -0.529 175.532 176.300 -0.399 0.000 0.968 135 R CA -0.540 55.432 56.100 -0.213 0.000 0.867 135 R CB 0.850 31.140 30.300 -0.015 0.000 1.124 135 R HN 0.280 nan 8.270 nan 0.000 0.450 136 F N 2.525 122.278 119.950 -0.328 0.000 2.471 136 F HA 0.151 4.678 4.527 -0.000 0.000 0.365 136 F C 1.342 176.992 175.800 -0.249 0.000 1.095 136 F CA 0.064 57.736 58.000 -0.547 0.000 1.174 136 F CB 0.841 39.005 39.000 -1.393 0.000 1.105 136 F HN 0.356 nan 8.300 nan 0.000 0.535 137 K N 1.949 122.257 120.400 -0.153 0.000 2.358 137 K HA 0.155 4.475 4.320 0.000 0.000 0.197 137 K C -0.136 176.495 176.600 0.052 0.000 1.025 137 K CA 0.125 56.278 56.287 -0.223 0.000 1.104 137 K CB 0.583 32.669 32.500 -0.691 0.000 0.855 137 K HN 0.472 nan 8.250 nan 0.000 0.531 138 E N 1.581 121.887 120.200 0.177 0.000 2.293 138 E HA 0.273 4.623 4.350 0.000 0.000 0.270 138 E C -2.735 174.135 176.600 0.449 0.000 0.879 138 E CA -2.379 54.174 56.400 0.256 0.000 0.756 138 E CB 2.132 31.942 29.700 0.183 0.000 1.208 138 E HN -0.095 nan 8.360 nan 0.000 0.428 139 P HA 0.084 nan 4.420 nan 0.000 0.271 139 P C -0.302 177.163 177.300 0.275 0.000 1.218 139 P CA -0.319 62.976 63.100 0.326 0.000 0.780 139 P CB 0.405 32.217 31.700 0.186 0.000 0.901 140 F N 3.878 123.785 119.950 -0.072 0.000 2.444 140 F HA 0.181 4.708 4.527 -0.000 0.000 0.360 140 F C 0.578 176.166 175.800 -0.354 0.000 1.106 140 F CA -0.456 57.370 58.000 -0.290 0.000 1.170 140 F CB 0.408 38.883 39.000 -0.875 0.000 1.113 140 F HN 0.028 nan 8.300 nan 0.000 0.521 141 K N 7.548 127.494 120.400 -0.757 0.000 2.262 141 K HA 0.045 4.365 4.320 0.000 0.000 0.288 141 K C -1.141 174.945 176.600 -0.857 0.000 1.090 141 K CA -0.151 55.798 56.287 -0.563 0.000 0.918 141 K CB -0.089 32.230 32.500 -0.303 0.000 1.139 141 K HN 0.566 nan 8.250 nan 0.000 0.462 142 Y N 3.066 123.057 120.300 -0.515 0.000 2.573 142 Y HA 0.063 4.613 4.550 -0.000 0.000 0.346 142 Y C 1.185 176.949 175.900 -0.226 0.000 1.198 142 Y CA 0.014 57.899 58.100 -0.359 0.000 1.627 142 Y CB -0.153 38.223 38.460 -0.139 0.000 1.457 142 Y HN 0.220 nan 8.280 nan 0.000 0.483 143 R N 0.000 120.413 120.500 -0.145 0.000 2.786 143 R HA 0.000 4.340 4.340 0.000 0.000 0.208 143 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 143 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535